PC-Compound ::= { id { id cid 4114672 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { cl, cl, cl, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 30, 31, 32, 11, 16, 14, 17, 25, 36, 13, 14, 16, 17, 21, 44, 16, 24, 12, 17, 37, 14, 38, 39, 15, 40, 41, 18, 42, 43, 19, 20, 22, 45, 23, 46, 26, 27, 25, 47, 25, 48, 28, 29, 31, 49, 30, 50, 32, 51, 33, 52, 34, 34, 35, 35, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 17, below 37, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -41884, 10, -4 }, { -73285, 10, -4 }, { -36637, 10, -4 }, { -11471, 10, -4 }, { 16436, 10, -4 }, { -16028, 10, -4 }, { 79629, 10, -4 }, { 10613, 10, -4 }, { -3243, 10, -3 }, { 5599, 10, -4 }, { -15275, 10, -4 }, { -2925, 10, -4 }, { 22154, 10, -4 }, { 8804, 10, -4 }, { 34676, 10, -4 }, { 2715, 10, -4 }, { -21136, 10, -4 }, { 46697, 10, -4 }, { 5505, 10, -3 }, { 49177, 10, -4 }, { -40624, 10, -4 }, { 66167, 10, -4 }, { 60295, 10, -4 }, { -3246, 10, -4 }, { 6879, 10, -3 }, { -51566, 10, -4 }, { -37523, 10, -4 }, { -14243, 10, -4 }, { -972, 10, -4 }, { -45593, 10, -4 }, { -59639, 10, -4 }, { -2303, 10, -3 }, { -9759, 10, -4 }, { -5665, 10, -3 }, { -20787, 10, -4 }, { 87899, 10, -4 }, { -22925, 10, -4 }, { -5436, 10, -4 }, { 592, 10, -4 }, { 2415, 10, -3 }, { 19744, 10, -4 }, { 37012, 10, -4 }, { 32798, 10, -4 }, { -35251, 10, -4 }, { 53066, 10, -4 }, { 42605, 10, -4 }, { 72341, 10, -4 }, { 62282, 10, -4 }, { -53854, 10, -4 }, { -29104, 10, -4 }, { -15942, 10, -4 }, { 7616, 10, -4 }, { -8007, 10, -4 }, { -62941, 10, -4 }, { -27549, 10, -4 }, { 82454, 10, -4 }, { 96034, 10, -4 }, { 92513, 10, -4 } }, y { { 45039, 10, -4 }, { 1268, 10, -4 }, { -35033, 10, -4 }, { -11344, 10, -4 }, { 22383, 10, -4 }, { 24204, 10, -4 }, { 689, 10, -3 }, { 3424, 10, -4 }, { 7531, 10, -4 }, { -16183, 10, -4 }, { 4867, 10, -4 }, { 10816, 10, -4 }, { 5486, 10, -4 }, { 12913, 10, -4 }, { -1663, 10, -4 }, { -7914, 10, -4 }, { 13444, 10, -4 }, { 627, 10, -4 }, { 11389, 10, -4 }, { -8075, 10, -4 }, { 12617, 10, -4 }, { 13504, 10, -4 }, { -5961, 10, -4 }, { -26973, 10, -4 }, { 4829, 10, -4 }, { 5253, 10, -4 }, { 24855, 10, -4 }, { -25756, 10, -4 }, { -38835, 10, -4 }, { 29867, 10, -4 }, { 10266, 10, -4 }, { -36479, 10, -4 }, { -49559, 10, -4 }, { 22573, 10, -4 }, { -4838, 10, -3 }, { 18107, 10, -4 }, { 3636, 10, -4 }, { 20599, 10, -4 }, { 456, 10, -3 }, { 16249, 10, -4 }, { 2202, 10, -4 }, { 1598, 10, -4 }, { -12447, 10, -4 }, { -1519, 10, -4 }, { 18204, 10, -4 }, { -1649, 10, -3 }, { 22076, 10, -4 }, { -12749, 10, -4 }, { -4345, 10, -4 }, { 30956, 10, -4 }, { -16462, 10, -4 }, { -39865, 10, -4 }, { -58827, 10, -4 }, { 26481, 10, -4 }, { -56819, 10, -4 }, { 27545, 10, -4 }, { 1822, 10, -3 }, { 17127, 10, -4 } }, z { { -22654, 10, -4 }, { -19333, 10, -4 }, { -20503, 10, -4 }, { 20509, 10, -4 }, { 26256, 10, -4 }, { 13431, 10, -4 }, { -22935, 10, -4 }, { 13824, 10, -4 }, { 10848, 10, -4 }, { 1475, 10, -4 }, { 2712, 10, -3 }, { 33459, 10, -4 }, { 5053, 10, -4 }, { 24122, 10, -4 }, { 10069, 10, -4 }, { 10997, 10, -4 }, { 16366, 10, -4 }, { 1239, 10, -4 }, { 3792, 10, -4 }, { -9259, 10, -4 }, { 492, 10, -4 }, { -4363, 10, -4 }, { -17414, 10, -4 }, { -77, 10, -4 }, { -14966, 10, -4 }, { -3731, 10, -4 }, { -5209, 10, -4 }, { -8528, 10, -4 }, { 685, 10, -3 }, { -15422, 10, -4 }, { -13943, 10, -4 }, { -10066, 10, -4 }, { 5313, 10, -4 }, { -19789, 10, -4 }, { -3145, 10, -4 }, { -19876, 10, -4 }, { 34883, 10, -4 }, { 37767, 10, -4 }, { 41765, 10, -4 }, { 4265, 10, -4 }, { -5132, 10, -4 }, { 20293, 10, -4 }, { 10923, 10, -4 }, { 14556, 10, -4 }, { 12017, 10, -4 }, { -11254, 10, -4 }, { -1906, 10, -4 }, { -25663, 10, -4 }, { 84, 10, -3 }, { -2278, 10, -4 }, { -13923, 10, -4 }, { 13433, 10, -4 }, { 10697, 10, -4 }, { -27758, 10, -4 }, { -4246, 10, -4 }, { -20997, 10, -4 }, { -27204, 10, -4 }, { -9991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003EC8F000000020" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1190489, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190206 1 18202289090939257522", "10369192 42 18262534597812764041", "10674148 151 16343983581493548899", "10985338 8 17680973120256939936", "11445158 3 17904806384870846161", "117089 54 16055165086980516389", "11991303 11 18408888459728438183", "12422481 6 12251906962279196746", "12717326 150 14547363937791957860", "13540713 4 17772744116509705464", "13690498 29 18127420166435300830", "13782708 43 13038603146844452829", "13911987 19 18339647741429187257", "14114211 68 18341039715251223855", "14675019 173 17756719885924690123", "14930077 153 18043258026931854725", "14931854 50 17988916743904530085", "15629462 23 16702310070215648507", "15803439 3 18340200800052008863", "15950262 2 17096646492165234397", "15975801 100 18264190457949606277", "17492 54 18341888559290681835", "19958102 18 18271816666399838358", "20775438 99 17343468340964501928", "21223535 225 17677055754560428540", "21344244 181 17274810394325688615", "23559900 14 17846506967663236760", "23576562 1 18115877467591772116", "2838139 119 17749669584726706904", "4015057 19 17275107258365315856", "4058900 60 18195246620775151529", "4173938 306 18272075073486906560", "437795 70 17987784350018172935", "44249763 50 18335698399527693448", "44802255 64 18188505639407932998", "5104073 3 7925093395351835460", "550186 7 17749679506353764283", "563151 97 18126297345587545257", "57527358 35 17386564631718685955", "5776283 40 18410287047309071861", "58260988 114 11743852347820839534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71777, 10, -2 }, { 1827, 10, -2 }, { 561, 10, -2 }, { 297, 10, -2 }, { 3121, 10, -2 }, { 612, 10, -2 }, { -142, 10, -2 }, { -1601, 10, -2 }, { 1998, 10, -2 }, { -845, 10, -2 }, { 255, 10, -2 }, { 3, 10, -2 }, { -166, 10, -2 }, { 35, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1511556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 32, 139, 178, 142, 68, 35, 43, 63, 200, 187, 77, 61, 197, 170, 90, 137, 12, 124, 190, 174, 4, 34, 125, 11, 110, 210, 184, 122, 193, 168, 83, 17, 79, 65, 25, 191, 113, 128, 155, 67, 71, 194, 127, 14, 114, 31, 99, 89, 116, 28, 18, 153, 44, 81, 117, 173, 171, 163, 143, 88, 166, 159, 91, 105, 172, 76, 192, 38, 36, 140, 152, 199, 135, 123, 80, 26, 176, 161, 111, 205, 5, 185, 69, 144, 148, 102, 33, 19, 94, 74, 169, 15, 54, 208, 181, 115, 75, 146, 93, 53, 183, 39, 100, 145, 30, 108, 82, 23, 147, 52, 29, 179, 188, 121, 154, 58, 95, 180, 109, 85, 177, 66, 1, 96, 141, 209, 106, 86, 2, 24, 87, 162, 165, 198, 167, 149, 37, 9, 50, 175, 49, 84, 10, 13, 72, 136, 62, 78, 206, 103, 107, 97, 55, 59, 164, 134, 126, 186, 8, 151, 195, 22, 104, 202, 129, 60, 120, 51, 203, 6, 16, 48, 21, 20, 138, 57, 150, 160, 112, 201, 207, 70, 132, 92, 45, 73, 40, 27, 42, 157, 196, 7, 101, 46, 131, 3, 119, 182, 64, 98, 158, 41, 130, 118, 189, 47, 56, 204, 156, 133 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.18", "10 -0.63", "11 0.29", "12 0.06", "13 0.3", "14 0.57", "15 0.14", "16 0.65", "17 0.57", "18 -0.14", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 0.18", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.18", "30 0.18", "31 0.18", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.36", "8 -0.42", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 18 19 20 22 23 25 rings", "6 21 26 27 30 31 34 rings", "6 24 28 29 32 33 35 rings", "6 4 8 11 12 14 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }